Geometry & MOs

Info

ID:

302488

PubChem CID:

124361944

Reduced:

O2N6H20C21 (1)

Stoich.:

A2B6C20D21 (1)

Weight, g/mol:

506.145342

ΔHf, kcal/mol:

68.15

Dipole, Da:

0.35

IP(EA), eV:

 -9.09(-1.06)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

ethyl (3S,4R,8S,9S)-5,7-dioxo-6-[3-(trifluoromethyl)phenyl]-2,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-1(12),10,13,15,17,19-hexaene-3-carboxylate

Drug info:

PubChemData

Smile

CN1CC=C2[C@@H](C1)[C@H](C(C(=C2C#N)N)(C#N)C#N)C3=CC=C(C=C3)OCC(=O)N

DOS

IR

Vibrations